Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Luis E. Gálvez-González"'
Autor:
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-16 (2022)
Most machine-learning force fields dismiss long-range interactions. Here the authors demonstrate the BIGDML approach for building materials’ potential energy surfaces that enables a broad range of materials simulations within accuracies better than
Externí odkaz:
https://doaj.org/article/12448a9a30fc406b930ba187509c527b
Publikováno v:
The Journal of Physical Chemistry A. 125:4294-4305
Bimetallic Re-Pt is a widely used catalyst in petroleum reforming to obtain high-octane gasoline, but experimental and theoretical information of such systems at the subnanometer scale-namely, as cluster aggregates-is currently lacking. Thus, in this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bc7e72607c055d2cca075b539b79199
https://doi.org/10.1021/acs.jpca.0c11303
https://doi.org/10.1021/acs.jpca.0c11303
Publikováno v:
Surface Science. 725:122157
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69e5cf799a4ea01f7361a94876afd1da
https://doi.org/10.1016/j.susc.2022.122157
https://doi.org/10.1016/j.susc.2022.122157
Autor:
Huziel E, Sauceda, Luis E, Gálvez-González, Stefan, Chmiela, Lauro Oliver, Paz-Borbón, Klaus-Robert, Müller, Alexandre, Tkatchenko
Publikováno v:
Nature communications. 13(1)
Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical applicability to sma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2cabea8a294e075287dff49a9968fdf3
https://pubmed.ncbi.nlm.nih.gov/35768400
https://pubmed.ncbi.nlm.nih.gov/35768400
Autor:
Luis E. Gálvez-González, Lauro Oliver Paz-Borbón, Rafael Pacheco-Contreras, J. Octavio Juárez-Sánchez, Ignacio L. Garzón, Alvaro Posada-Amarillas
Publikováno v:
Physical Chemistry Chemical Physics. 20:17071-17080
Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a8c55abb19cbe53fa12c4ea409efbbd
https://doi.org/10.1039/c8cp00818c
https://doi.org/10.1039/c8cp00818c
Autor:
Luis E, Gálvez-González, J Octavio, Juárez-Sánchez, Rafael, Pacheco-Contreras, Ignacio L, Garzón, Lauro Oliver, Paz-Borbón, Alvaro, Posada-Amarillas
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(25)
Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol. In thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::f2b5805cc7c2f581009e2f9919122542
https://pubmed.ncbi.nlm.nih.gov/29896596
https://pubmed.ncbi.nlm.nih.gov/29896596